Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Michael E. Wall; Gaetano Calabró; Christopher I. Bayly; David L. Mobley; Gregory L. Warren

doi:10.1021/jacs.8b13613

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Journal of the American Chemical Society ◽

10.1021/jacs.8b13613 ◽

2019 ◽

Vol 141 (11) ◽

pp. 4711-4720 ◽

Cited By ~ 11

Author(s):

Michael E. Wall ◽

Gaetano Calabró ◽

Christopher I. Bayly ◽

David L. Mobley ◽

Gregory L. Warren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Solvation Structure ◽

Biomolecular Solvation ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra

High Performance Computing in Science and Engineering, Garching/Munich 2009 ◽

10.1007/978-3-642-13872-0_58 ◽

2010 ◽

pp. 699-708

Author(s):

Jian Sun ◽

Harald Forbert ◽

David Bosquet ◽

Dominik Marx

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Vibrational Spectra ◽

Ab Initio Molecular Dynamics ◽

Solvation Structure ◽

Dynamics Simulations

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Amino-Acid Solvation Structure in Transmembrane Helices from Molecular Dynamics Simulations

Biophysical Journal ◽

10.1529/biophysj.106.092767 ◽

2006 ◽

Vol 91 (12) ◽

pp. 4450-4463 ◽

Cited By ~ 57

Author(s):

Anna C.V. Johansson ◽

Erik Lindahl

Keyword(s):

Molecular Dynamics ◽

Amino Acid ◽

Molecular Dynamics Simulations ◽

Transmembrane Helices ◽

Solvation Structure ◽

Dynamics Simulations

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Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

Physical Chemistry Chemical Physics ◽

10.1039/c8cp06567e ◽

2019 ◽

Vol 21 (7) ◽

pp. 4082-4095 ◽

Cited By ~ 5

Author(s):

Mostafa Abedi ◽

Gianluca Levi ◽

Diana B. Zederkof ◽

Niels E. Henriksen ◽

Mátyás Pápai ◽

...

Keyword(s):

Molecular Dynamics ◽

Distribution Function ◽

Excited State ◽

Transition Metal ◽

Metal Complexes ◽

Molecular Dynamics Simulations ◽

Transition Metal Complexes ◽

Atomic Charge ◽

Solvation Structure ◽

Dynamics Simulations

Excited-state solvation structure (radial distribution function) of transition metal complexes by classical and mixed quantum-classical (QM/MM) molecular dynamics simulations.

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Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol–Water Solution: Solvation Structure, Mechanism, and Kinetics

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b02445 ◽

2016 ◽

Vol 120 (23) ◽

pp. 5223-5242 ◽

Cited By ~ 4

Author(s):

Marshall T. McDonnell ◽

Haixuan Xu ◽

David J. Keffer

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Water Solution ◽

Triethylene Glycol ◽

Ab Initio Molecular Dynamics ◽

Solvation Structure ◽

Mechanism And Kinetics ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c03821 ◽

2020 ◽

Vol 124 (32) ◽

pp. 6986-6997

Author(s):

Lilian T. F. de M. Camargo ◽

Roberta Signini ◽

Allane C. C. Rodrigues ◽

Yago Francisco Lopes ◽

Ademir J. Camargo

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Amino Group ◽

Solvation Structure ◽

Dynamics Simulations

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A Study of the Solvation Structure ofl-Leucine in Alcohol-Water Binary Solvents through Molecular Dynamics Simulations and FTIR and NMR Spectroscopy

ChemPhysChem ◽

10.1002/cphc.201500583 ◽

2015 ◽

Vol 16 (15) ◽

pp. 3190-3199 ◽

Cited By ~ 6

Author(s):

Toshiyuki Takamuku ◽

Yohei Hatomoto ◽

Junko Tonegawa ◽

Youichi Tsutsumi ◽

Tatsuya Umecky

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Molecular Dynamics Simulations ◽

Binary Solvents ◽

Alcohol Water ◽

Solvation Structure ◽

Dynamics Simulations

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Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations

ACS Omega ◽

10.1021/acsomega.9b01672 ◽

2019 ◽

Vol 4 (22) ◽

pp. 19556-19564 ◽

Cited By ~ 2

Author(s):

Rahul Gupta ◽

Thejus R. Kartha ◽

Bhabani S. Mallik

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Alkali Metal ◽

Molecular Dynamics Simulations ◽

Metal Halides ◽

Structure And Dynamics ◽

Classical Molecular Dynamics ◽

Alkali Metal Halides ◽

Solvation Structure ◽

Dynamics Simulations

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The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct300091w ◽

2012 ◽

Vol 8 (10) ◽

pp. 3526-3535 ◽

Cited By ~ 140

Author(s):

Christopher N. Rowley ◽

Benoı̂t Roux

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Ab Initio Molecular Dynamics ◽

Solvation Structure ◽

Dynamics Simulations ◽

High Level

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Solvation Structure and Dynamics of Ammonium (NH4+) in Liquid Ammonia Studied by HF/MM and B3LYP/MM Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp076173t ◽

2008 ◽

Vol 112 (3) ◽

pp. 885-891 ◽

Cited By ~ 10

Author(s):

Anan Tongraar ◽

Supot Hannongbua

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Ammonia ◽

Structure And Dynamics ◽

Solvation Structure ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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